1-[(E)-2-methyl-3-phenyl-prop-2-enyl]-4-[2-(phenylsulfonyl)ethyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[(E)-2-methyl-3-phenyl-prop-2-enyl]-4-[2-(phenylsulfonyl)ethyl]-1,4-diazepan-1-ium-5-one Openeye Name: 4-[2-(benzenesulfonyl)ethyl]-1-[(E)-2-methyl-3-phenyl-allyl]-1,4-diazepan-1-ium-5-one CAS Name: 4-[2-(benzenesulfonyl)ethyl]-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 4-[2-(benzenesulfonyl)ethyl]-1-[(E)-2-methyl-3-phenylprop-2-enyl]-1,4-diazepan-1-ium-5-one Traditional Name: 4-(2-besylethyl)-1-[(E)-2-methyl-3-phenyl-allyl]-1,4-diazepan-1-ium-5-one Formula: C23H29N2O3S+ MolecularWeight: 413.55296

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CC1=CC=CC=C1)C[NH+]2CCC(=O)N(CC2)CCS(=O)(=O)C3=CC=CC=C3

Isomeric SMILES

C/C(=C\C1=CC=CC=C1)/C[NH+]2CCC(=O)N(CC2)CCS(=O)(=O)C3=CC=CC=C3

InChI

InChI=1S/C23H28N2O3S/c1-20(18-21-8-4-2-5-9-21)19-24-13-12-23(26)25(15-14-24)16-17-29(27,28)22-10-6-3-7-11-22/h2-11,18H,12-17,19H2,1H3/p+1/b20-18+